English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

XTB

Summary

Name:	N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-{1-[(2R)-oxetane-2-carbonyl]piperidin-4-yl}-4-oxoquinazolin-3(4H)-yl]acetamide
Formula:	C28 H28 Cl N5 O4
Formal charge:	0
Formula weight:	534.006 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-{1-[(2R)-oxetane-2-carbonyl]piperidin-4-yl}-4-oxoquinazolin-3(4H)-yl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3-chloranyl-4-cyano-phenyl)methyl]-~{N}-methyl-2-[6-[1-[(2~{S})-oxetan-2-yl]carbonylpiperidin-4-yl]-4-oxidanylidene-quinazolin-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C(=O)c2c1)C1CCO1
InChI	InChI	1.06	InChI=1S/C28H28ClN5O4/c1-32(15-18-2-3-21(14-30)23(29)12-18)26(35)16-34-17-31-24-5-4-20(13-22(24)27(34)36)19-6-9-33(10-7-19)28(37)25-8-11-38-25/h2-5,12-13,17,19,25H,6-11,15-16H2,1H3
InChIKey	InChI	1.06	XIFPUYLQCKLVLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@@H]5CCO5
SMILES	CACTVS	3.385	CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[CH]5CCO5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@@H]5CCO5
SMILES	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)C5CCO5

256158

PDB entries from 2026-07-08

PDB statistics

PDBj update info

Contact PDBj

numon